tert-butyl (3S)-3-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate

C27H35N3O5S — CID 156600252

IUPACtert-butyl (3S)-3-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C27H35N3O5S/c1-27(2,3)35-26(31)29-16-8-9-21(20-29)19-28-15-18-34-25-13-7-12-24-23(25)14-17-30(24)36(32,33)22-10-5-4-6-11-22/h4-7,10-14,17,21,28H,8-9,15-16,18-20H2,1-3H3/t21-/m0/s1
InChIKeyPAIRCARNMCVGAC-NRFANRHFSA-N
MW513.66 g/mol
LogP4.49
Rot. Bonds8

About tert-butyl (3S)-3-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate (PubChem CID 156600252) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate
PubChem CID156600252
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC Nametert-butyl (3S)-3-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C27H35N3O5S/c1-27(2,3)35-26(31)29-16-8-9-21(20-29)19-28-15-18-34-25-13-7-12-24-23(25)14-17-30(24)36(32,33)22-10-5-4-6-11-22/h4-7,10-14,17,21,28H,8-9,15-16,18-20H2,1-3H3/t21-/m0/s1
InChIKeyPAIRCARNMCVGAC-NRFANRHFSA-N
XLogP4.49
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate (CID 156600252) is tert-butyl (3S)-3-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate?
The InChIKey is PAIRCARNMCVGAC-NRFANRHFSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-27(2,3)35-26(31)29-16-8-9-21(20-29)19-28-15-18-34-25-13-7-12-24-23(25)14-17-30(24)36(32,33)22-10-5-4-6-11-22/h4-7,10-14,17,21,28H,8-9,15-16,18-20H2,1-3H3/t21-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate has a molecular weight of 513.66 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 156600252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).